5-chloro-2-nitropentanenitrile

C5H7ClN2O2 — CID 55301504

IUPAC5-chloro-2-nitropentanenitrile
SMILESN#CC(CCCCl)[N+](=O)[O-]
InChIInChI=1S/C5H7ClN2O2/c6-3-1-2-5(4-7)8(9)10/h5H,1-3H2
InChIKeyNRPVIYQZFYBNBY-UHFFFAOYSA-N
MW162.58 g/mol
LogP1.17
Rot. Bonds4

About 5-chloro-2-nitropentanenitrile

5-chloro-2-nitropentanenitrile (PubChem CID 55301504) has the molecular formula C5H7ClN2O2 and a molecular weight of 162.58 g/mol. Its IUPAC name is 5-chloro-2-nitropentanenitrile.

Molecular Properties

Compound Name5-chloro-2-nitropentanenitrile
PubChem CID55301504
Molecular FormulaC5H7ClN2O2
Molecular Weight162.58 g/mol
Exact Mass162.02
IUPAC Name5-chloro-2-nitropentanenitrile
SMILESN#CC(CCCCl)[N+](=O)[O-]
InChIInChI=1S/C5H7ClN2O2/c6-3-1-2-5(4-7)8(9)10/h5H,1-3H2
InChIKeyNRPVIYQZFYBNBY-UHFFFAOYSA-N
XLogP1.17
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
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beryllium;nitrate;tetrahydrate
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beryllium;hydride;nitric acid;trihydrate
CID 173051038
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitropentanenitrile?
The IUPAC name of 5-chloro-2-nitropentanenitrile (CID 55301504) is 5-chloro-2-nitropentanenitrile.
What is the SMILES notation for 5-chloro-2-nitropentanenitrile?
The canonical SMILES for 5-chloro-2-nitropentanenitrile is N#CC(CCCCl)[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitropentanenitrile?
The InChIKey is NRPVIYQZFYBNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O2/c6-3-1-2-5(4-7)8(9)10/h5H,1-3H2.
What are the key properties of 5-chloro-2-nitropentanenitrile?
5-chloro-2-nitropentanenitrile has a molecular weight of 162.58 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitropentanenitrile is sourced from PubChem (CID 55301504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).